vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.04.17 20:36:13
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = replace 1 oxygen to CH2
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
ISIF = 3
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: replace 1 oxygen to CH2
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.106 0.106 0.999- 75 1.95 87 1.96 88 2.04 73 2.04
2 0.271 0.059 0.379- 108 1.97 127 1.98 79 2.03 74 2.05
3 0.062 0.271 0.124- 89 1.96 172 1.97 75 2.04 78 2.05
4 0.230 0.224 0.248- 74 1.97 78 1.98 77 2.04 76 2.06
5 0.106 0.109 0.501- 83 1.96 79 1.98 80 2.04 81 2.06
6 0.274 0.063 0.873- 135 1.95 115 1.96 82 2.04 87 2.05
7 0.056 0.275 0.625- 180 1.96 97 1.96 86 2.05 83 2.05
8 0.223 0.227 0.749- 82 1.96 86 1.97 85 2.05 84 2.05
9 0.108 0.439 0.002- 103 1.95 91 1.97 89 2.06 104 2.06
10 0.273 0.393 0.373- 76 1.96 143 1.97 95 2.04 90 2.05
11 0.062 0.608 0.127- 105 1.96 188 1.96 91 2.05 94 2.06
12 0.231 0.561 0.249- 90 1.96 94 1.97 93 2.04 92 2.04
13 0.108 0.440 0.500- 95 1.96 99 1.96 97 2.05 96 2.05
14 0.271 0.394 0.874- 84 1.97 151 1.97 103 2.03 98 2.04
15 0.056 0.605 0.625- 196 1.94 112 1.96 99 2.04 102 2.05
16 0.224 0.561 0.751- 98 1.96 102 1.96 101 2.05 100 2.05
17 0.107 0.774 0.999- 107 1.96 118 1.97 119 2.05 105 2.05
18 0.268 0.724 0.381- 159 1.96 92 1.97 106 2.01 110 2.04
19 0.057 0.941 0.122- 204 1.95 73 1.95 109 2.01 107 2.05
20 0.213 0.890 0.260- 109 1.95 106 1.98 108 2.06 216 2.07
21 0.104 0.770 0.504- 110 1.95 114 1.98 112 2.02 111 2.05
22 0.275 0.727 0.876- 100 1.96 167 1.97 113 2.04 118 2.05
23 0.067 0.939 0.628- 81 1.97 212 1.98 117 2.03 114 2.04
24 0.232 0.895 0.752- 117 1.96 113 1.96 116 2.04 115 2.04
25 0.438 0.109 0.997- 122 1.97 134 1.97 135 2.03 120 2.04
26 0.609 0.062 0.372- 175 1.95 155 1.98 121 2.04 126 2.06
27 0.395 0.275 0.125- 136 1.95 77 1.96 125 2.04 122 2.05
28 0.560 0.228 0.250- 125 1.95 121 1.96 123 2.04 124 2.05
29 0.440 0.098 0.503- 130 1.97 126 1.99 128 2.03 127 2.04
30 0.607 0.058 0.875- 163 1.95 183 1.96 129 2.05 134 2.06
31 0.391 0.269 0.622- 85 1.97 144 1.97 133 2.05 130 2.07
32 0.559 0.225 0.748- 129 1.97 133 1.98 132 2.06 131 2.06
33 0.439 0.440 0.999- 138 1.95 150 1.96 136 2.04 151 2.05
34 0.608 0.394 0.374- 191 1.96 123 1.96 142 2.04 137 2.05
35 0.395 0.605 0.124- 93 1.96 152 1.96 141 2.04 138 2.04
36 0.561 0.559 0.249- 137 1.96 141 1.96 140 2.04 139 2.04
37 0.440 0.439 0.499- 142 1.96 146 1.98 144 2.05 143 2.05
38 0.605 0.393 0.875- 131 1.97 199 1.98 150 2.04 145 2.05
39 0.391 0.607 0.625- 101 1.96 160 1.97 149 2.06 146 2.06
40 0.560 0.562 0.750- 145 1.97 149 1.97 148 2.05 147 2.05
41 0.442 0.773 0.001- 154 1.97 166 1.97 167 2.05 152 2.05
42 0.603 0.726 0.374- 139 1.96 207 1.97 158 2.04 153 2.06
43 0.395 0.943 0.125- 120 1.98 216 2.00 154 2.06 157 2.06
44 0.567 0.895 0.246- 157 1.94 153 1.98 156 2.04 155 2.05
45 0.437 0.776 0.501- 162 1.95 158 1.97 160 2.04 159 2.04
46 0.609 0.728 0.874- 215 1.96 147 1.96 161 2.04 166 2.05
47 0.398 0.938 0.629- 128 1.93 116 1.96 165 2.02 162 2.02
48 0.562 0.892 0.750- 161 1.94 165 1.95 163 2.03 164 2.04
49 0.773 0.107 0.999- 170 1.96 182 1.97 183 2.03 168 2.05
50 0.941 0.059 0.375- 203 1.95 80 1.97 174 2.05 169 2.06
51 0.727 0.272 0.125- 124 1.96 184 1.96 170 2.04 173 2.05
52 0.895 0.227 0.250- 169 1.96 173 1.97 172 2.04 171 2.05
53 0.774 0.110 0.498- 178 1.96 174 1.96 175 2.05 176 2.05
54 0.941 0.061 0.874- 88 1.96 211 1.96 182 2.05 177 2.05
55 0.728 0.274 0.626- 192 1.96 132 1.97 178 2.04 181 2.05
56 0.892 0.230 0.753- 181 1.96 177 1.96 180 2.03 179 2.04
57 0.773 0.440 0.001- 198 1.95 186 1.96 184 2.05 199 2.06
58 0.940 0.394 0.376- 96 1.96 171 1.96 190 2.05 185 2.05
59 0.727 0.607 0.125- 140 1.96 200 1.96 186 2.05 189 2.06
60 0.894 0.562 0.251- 185 1.96 189 1.97 188 2.04 187 2.05
61 0.773 0.440 0.501- 194 1.96 190 1.96 191 2.05 192 2.06
62 0.938 0.393 0.878- 179 1.95 104 1.97 198 2.03 193 2.04
63 0.726 0.607 0.625- 148 1.96 208 1.97 194 2.05 197 2.05
64 0.893 0.557 0.749- 193 1.96 197 1.96 196 2.03 195 2.04
65 0.776 0.772 0.999- 214 1.95 202 1.96 200 2.04 215 2.04
66 0.939 0.730 0.374- 111 1.96 187 1.96 206 2.04 201 2.05
67 0.731 0.938 0.122- 156 1.94 168 1.97 205 2.03 202 2.04
68 0.893 0.895 0.248- 205 1.93 201 1.96 203 2.04 204 2.06
69 0.772 0.774 0.498- 206 1.96 210 1.96 208 2.06 207 2.06
70 0.941 0.724 0.874- 119 1.96 195 1.97 214 2.05 209 2.06
71 0.726 0.941 0.622- 164 1.96 176 1.97 210 2.04 213 2.05
72 0.895 0.894 0.749- 213 1.98 209 1.98 211 2.04 212 2.06
73 0.074 0.056 0.106- 19 1.95 1 2.04
74 0.258 0.110 0.266- 4 1.97 2 2.05
75 0.090 0.222 0.015- 1 1.95 3 2.04
76 0.256 0.278 0.357- 10 1.96 4 2.06
77 0.279 0.262 0.142- 27 1.96 4 2.04
78 0.113 0.226 0.228- 4 1.98 3 2.05
79 0.222 0.115 0.476- 5 1.98 2 2.03
80 0.058 0.064 0.397- 50 1.97 5 2.04
81 0.084 0.056 0.611- 23 1.97 5 2.06
82 0.236 0.111 0.767- 8 1.96 6 2.04
83 0.075 0.222 0.516- 5 1.96 7 2.05
84 0.255 0.278 0.857- 14 1.97 8 2.05
85 0.274 0.265 0.643- 31 1.97 8 2.05
86 0.107 0.235 0.730- 8 1.97 7 2.05
87 0.223 0.095 0.981- 1 1.96 6 2.05
88 0.057 0.070 0.892- 54 1.96 1 2.04
89 0.081 0.386 0.110- 3 1.96 9 2.06
90 0.240 0.445 0.266- 12 1.96 10 2.05
91 0.095 0.556 0.020- 9 1.97 11 2.05
92 0.275 0.609 0.353- 18 1.97 12 2.04
93 0.279 0.595 0.142- 35 1.96 12 2.04
94 0.114 0.578 0.235- 12 1.97 11 2.06
95 0.224 0.430 0.480- 13 1.96 10 2.04
96 0.056 0.405 0.394- 58 1.96 13 2.05
97 0.078 0.390 0.608- 7 1.96 13 2.05
98 0.236 0.445 0.768- 16 1.96 14 2.04
99 0.096 0.557 0.519- 13 1.96 15 2.04
100 0.258 0.612 0.858- 22 1.96 16 2.05
101 0.275 0.593 0.643- 39 1.96 16 2.05
102 0.108 0.577 0.733- 16 1.96 15 2.05
103 0.223 0.430 0.981- 9 1.95 14 2.03
104 0.055 0.403 0.895- 62 1.97 9 2.06
105 0.074 0.724 0.107- 11 1.96 17 2.05
106 0.215 0.774 0.284- 20 1.98 18 2.01
107 0.090 0.889 0.015- 17 1.96 19 2.05
108 0.232 0.948 0.368- 2 1.97 20 2.06
109 0.101 0.904 0.229- 20 1.95 19 2.01
110 0.216 0.736 0.492- 21 1.95 18 2.04
111 0.054 0.747 0.393- 66 1.96 21 2.05
112 0.056 0.721 0.605- 15 1.96 21 2.02
113 0.246 0.779 0.768- 24 1.96 22 2.04
114 0.109 0.887 0.525- 21 1.98 23 2.04
115 0.268 0.946 0.857- 6 1.96 24 2.04
116 0.281 0.930 0.645- 47 1.96 24 2.04
117 0.115 0.907 0.736- 24 1.96 23 2.03
118 0.224 0.766 0.981- 17 1.97 22 2.05
119 0.057 0.738 0.892- 70 1.96 17 2.05
120 0.390 0.059 0.099- 43 1.98 25 2.04
121 0.567 0.111 0.268- 28 1.96 26 2.04
122 0.435 0.225 0.020- 25 1.97 27 2.05
123 0.596 0.277 0.357- 34 1.96 28 2.04
124 0.611 0.260 0.142- 51 1.96 28 2.05
125 0.445 0.245 0.233- 28 1.95 27 2.04
126 0.557 0.090 0.481- 29 1.99 26 2.06
127 0.386 0.046 0.406- 2 1.98 29 2.04
128 0.417 0.052 0.614- 47 1.93 29 2.03
129 0.573 0.109 0.767- 32 1.97 30 2.05
130 0.416 0.214 0.514- 29 1.97 31 2.07
131 0.589 0.277 0.857- 38 1.97 32 2.06
132 0.611 0.259 0.642- 55 1.97 32 2.06
133 0.442 0.231 0.728- 32 1.98 31 2.05
134 0.553 0.086 0.983- 25 1.97 30 2.06
135 0.388 0.086 0.888- 6 1.95 25 2.03
136 0.405 0.391 0.106- 27 1.95 33 2.04
137 0.576 0.444 0.266- 36 1.96 34 2.05
138 0.427 0.556 0.016- 33 1.95 35 2.04
139 0.593 0.610 0.355- 42 1.96 36 2.04
140 0.611 0.595 0.142- 59 1.96 36 2.04
141 0.445 0.567 0.230- 36 1.96 35 2.04
142 0.557 0.430 0.480- 37 1.96 34 2.04
143 0.390 0.403 0.392- 10 1.97 37 2.05
144 0.411 0.385 0.606- 31 1.97 37 2.05
145 0.572 0.445 0.767- 40 1.97 38 2.05
146 0.425 0.555 0.517- 37 1.98 39 2.06
147 0.594 0.612 0.858- 46 1.96 40 2.05
148 0.610 0.596 0.643- 63 1.96 40 2.05
149 0.443 0.575 0.732- 40 1.97 39 2.06
150 0.555 0.428 0.981- 33 1.96 38 2.04
151 0.388 0.405 0.892- 14 1.97 33 2.05
152 0.413 0.721 0.109- 35 1.96 41 2.05
153 0.563 0.778 0.269- 44 1.98 42 2.06
154 0.426 0.889 0.018- 41 1.97 43 2.06
155 0.613 0.945 0.349- 26 1.98 44 2.05
156 0.617 0.916 0.136- 67 1.94 44 2.04
157 0.455 0.926 0.233- 44 1.94 43 2.06
158 0.553 0.755 0.482- 45 1.97 42 2.04
159 0.380 0.758 0.393- 18 1.96 45 2.04
160 0.398 0.724 0.605- 39 1.97 45 2.04
161 0.578 0.778 0.766- 48 1.94 46 2.04
162 0.434 0.891 0.523- 45 1.95 47 2.02
163 0.597 0.943 0.856- 30 1.95 48 2.03
164 0.610 0.928 0.642- 71 1.96 48 2.04
165 0.447 0.901 0.734- 48 1.95 47 2.02
166 0.559 0.766 0.980- 41 1.97 46 2.05
167 0.392 0.733 0.896- 22 1.97 41 2.05
168 0.738 0.055 0.105- 67 1.97 49 2.05
169 0.913 0.112 0.267- 52 1.96 50 2.06
170 0.759 0.223 0.017- 49 1.96 51 2.04
171 0.925 0.278 0.358- 58 1.96 52 2.05
172 0.945 0.266 0.145- 3 1.97 52 2.04
173 0.778 0.235 0.231- 52 1.97 51 2.05
174 0.890 0.093 0.482- 53 1.96 50 2.05
175 0.722 0.088 0.388- 26 1.95 53 2.05
176 0.735 0.058 0.603- 71 1.97 53 2.05
177 0.911 0.114 0.766- 56 1.96 54 2.05
178 0.768 0.226 0.521- 53 1.96 55 2.04
179 0.922 0.278 0.861- 62 1.95 56 2.04
180 0.940 0.274 0.649- 7 1.96 56 2.03
181 0.776 0.239 0.734- 56 1.96 55 2.05
182 0.890 0.097 0.980- 49 1.97 54 2.05
183 0.723 0.073 0.892- 30 1.96 49 2.03
184 0.741 0.389 0.108- 51 1.96 57 2.05
185 0.907 0.445 0.268- 60 1.96 58 2.05
186 0.760 0.556 0.018- 57 1.96 59 2.05
187 0.929 0.613 0.357- 66 1.96 60 2.05
188 0.945 0.596 0.144- 11 1.96 60 2.04
189 0.778 0.574 0.232- 60 1.97 59 2.06
190 0.889 0.430 0.483- 61 1.96 58 2.05
191 0.724 0.405 0.394- 34 1.96 61 2.05
192 0.739 0.390 0.609- 55 1.96 61 2.06
193 0.902 0.441 0.770- 64 1.96 62 2.04
194 0.759 0.556 0.518- 61 1.96 63 2.05
195 0.932 0.608 0.854- 70 1.97 64 2.04
196 0.943 0.582 0.641- 15 1.94 64 2.03
197 0.777 0.574 0.733- 64 1.96 63 2.05
198 0.889 0.429 0.983- 57 1.95 62 2.03
199 0.722 0.403 0.894- 38 1.98 57 2.06
200 0.738 0.723 0.106- 59 1.96 65 2.04
201 0.906 0.779 0.266- 68 1.96 66 2.05
202 0.771 0.889 0.017- 65 1.96 67 2.04
203 0.925 0.944 0.356- 50 1.95 68 2.04
204 0.942 0.932 0.140- 19 1.95 68 2.06
205 0.779 0.907 0.230- 68 1.93 67 2.03
206 0.888 0.764 0.480- 69 1.96 66 2.04
207 0.720 0.740 0.391- 42 1.97 69 2.06
208 0.740 0.724 0.606- 63 1.97 69 2.06
209 0.905 0.777 0.768- 72 1.98 70 2.06
210 0.758 0.890 0.515- 69 1.96 71 2.04
211 0.926 0.945 0.856- 54 1.96 72 2.04
212 0.949 0.927 0.642- 23 1.98 72 2.06
213 0.778 0.908 0.730- 72 1.98 71 2.05
214 0.891 0.753 0.983- 65 1.95 70 2.05
215 0.725 0.740 0.892- 46 1.96 65 2.04
216 0.282 0.917 0.159- 217 1.10 218 1.10 43 2.00 20 2.07
217 0.308 0.857 0.171- 216 1.10
218 0.293 0.971 0.195- 216 1.10
LATTYP: Found a simple cubic cell.
ALAT = 16.6100000000
Lattice vectors:
A1 = ( 16.6100000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 16.6100000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 16.6100000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4582.5678
direct lattice vectors reciprocal lattice vectors
16.610000000 0.000000000 0.000000000 0.060204696 0.000000000 0.000000000
0.000000000 16.610000000 0.000000000 0.000000000 0.060204696 0.000000000
0.000000000 0.000000000 16.610000000 0.000000000 0.000000000 0.060204696
length of vectors
16.610000000 16.610000000 16.610000000 0.060204696 0.060204696 0.060204696
position of ions in fractional coordinates (direct lattice)
0.106327140 0.106202570 0.998510600
0.270682720 0.059319790 0.378552070
0.061823890 0.270502940 0.124452740
0.230188270 0.224130510 0.248459560
0.105728880 0.108898700 0.500823240
0.273748440 0.063146360 0.873308150
0.055764870 0.275266260 0.625395430
0.223434660 0.227097570 0.749316350
0.107787080 0.439251470 0.001780540
0.273045190 0.393290060 0.373499150
0.061606650 0.607764320 0.126639860
0.230736230 0.561061660 0.249261640
0.107696100 0.440436580 0.499980410
0.271273180 0.393900740 0.874489160
0.056366340 0.605019640 0.624812560
0.224426750 0.561078750 0.750505440
0.106904530 0.773800640 0.998977630
0.268072310 0.724261550 0.381245760
0.057488260 0.940825090 0.122259870
0.213227430 0.890363600 0.259546450
0.103966470 0.769786620 0.503813000
0.274899560 0.727200940 0.875691940
0.067029770 0.939487640 0.628239560
0.231565660 0.894853780 0.751766280
0.437836240 0.108777270 0.997453430
0.609041670 0.061892980 0.371974760
0.395200010 0.275195100 0.125148220
0.559973250 0.227825470 0.249856870
0.439624170 0.097888870 0.503130920
0.606989160 0.058248630 0.874923830
0.391017140 0.269371290 0.622311440
0.558556730 0.224635450 0.748466240
0.439034150 0.439921060 0.998709480
0.607876490 0.393507180 0.374030250
0.395350650 0.605461800 0.124089210
0.560863980 0.559055900 0.248551080
0.440168860 0.438519640 0.498567260
0.605114090 0.393178680 0.874569400
0.390963260 0.607123440 0.624540750
0.559583110 0.561608010 0.750134140
0.442123660 0.772767340 0.001052600
0.603421100 0.726113710 0.374000020
0.394954260 0.942659230 0.125222150
0.566585150 0.894860570 0.246143480
0.437264300 0.775630690 0.500540150
0.608916510 0.728087620 0.874234970
0.397547630 0.938392710 0.629455320
0.562352570 0.892283300 0.749950980
0.773297160 0.106880400 0.998796920
0.941211290 0.059065550 0.374978080
0.727072740 0.272295010 0.124631440
0.894754420 0.227357590 0.250190460
0.773924030 0.110344740 0.498200980
0.940702210 0.060968280 0.873609640
0.727520250 0.273656650 0.626474780
0.892210300 0.229812500 0.752797370
0.772725400 0.439535000 0.000743750
0.939616690 0.394456760 0.375838000
0.726798470 0.607137610 0.124584900
0.894370230 0.561652760 0.250689640
0.773080460 0.440408960 0.500881320
0.938156720 0.393126650 0.877699380
0.726350310 0.607360310 0.624930730
0.892832150 0.556982800 0.749330400
0.776223570 0.771925780 0.999140030
0.939341770 0.729522490 0.373941860
0.730929070 0.938213350 0.121995320
0.893085850 0.894836870 0.247919360
0.771698350 0.774410160 0.498213690
0.941412770 0.724381780 0.874046320
0.725959140 0.941442820 0.622488960
0.894667830 0.893966110 0.748774250
0.074027110 0.056029450 0.106035010
0.258413360 0.110207540 0.266452780
0.089949540 0.221529590 0.015187330
0.256474060 0.277591050 0.356982570
0.279297050 0.261899400 0.142153680
0.112890480 0.225639080 0.227825670
0.221934600 0.115274680 0.476034940
0.057507100 0.063704610 0.397257480
0.084023840 0.055817640 0.610704530
0.236232110 0.111268280 0.766992850
0.075003910 0.221603650 0.515881610
0.255495120 0.277861390 0.857464530
0.274217270 0.264633540 0.643421080
0.106884370 0.235048100 0.730018000
0.222566580 0.095053650 0.980946350
0.056648770 0.069869030 0.892496850
0.080724600 0.386380110 0.110331260
0.240026870 0.444569610 0.266279280
0.094564300 0.555693170 0.019721180
0.275345390 0.609282880 0.353202370
0.279341920 0.594505810 0.141741200
0.114232360 0.577613880 0.235054320
0.223656240 0.429575090 0.480243880
0.055956420 0.405180230 0.393581560
0.077776240 0.389805670 0.608153060
0.236223820 0.444795380 0.768013050
0.095851450 0.556522380 0.518797760
0.257506300 0.611540960 0.858247930
0.275184730 0.593405160 0.643024600
0.108434450 0.576549010 0.733227030
0.223176100 0.429787370 0.981143500
0.055297400 0.403304780 0.895054100
0.074188620 0.723667630 0.106911360
0.215431650 0.773883320 0.283933020
0.089910050 0.889194000 0.015192130
0.231597860 0.947820340 0.367699490
0.100702950 0.903611590 0.229193290
0.215624490 0.735873390 0.491540250
0.054441850 0.747401520 0.392784450
0.055736460 0.721325100 0.604626770
0.245976660 0.778905760 0.767914390
0.108619620 0.886773830 0.525052920
0.268475330 0.946195660 0.856797420
0.281190670 0.929895910 0.645306080
0.115409550 0.907265620 0.735896080
0.223798200 0.765648580 0.981058810
0.057306230 0.737959010 0.892069240
0.389909540 0.058516700 0.098685020
0.566918070 0.111325340 0.268040520
0.435332700 0.225029970 0.019904490
0.595864000 0.277442550 0.356512350
0.610990580 0.260279300 0.142453160
0.445031930 0.245414480 0.233273510
0.556908400 0.090055100 0.481238330
0.386108220 0.045922770 0.405791340
0.416813190 0.052116550 0.613927070
0.573318430 0.108783300 0.767346550
0.416156290 0.213893750 0.513659740
0.589062110 0.276849120 0.856790640
0.610859250 0.259432820 0.641621830
0.441592150 0.230946510 0.727953970
0.553429670 0.086392740 0.983414830
0.387845120 0.085816890 0.888169190
0.404529830 0.390728050 0.105879820
0.576483640 0.443576980 0.265964730
0.426697330 0.555628150 0.016101190
0.593481160 0.610001250 0.355351400
0.610848240 0.594923620 0.142355120
0.444820730 0.567492020 0.229953990
0.556509280 0.429593500 0.479863490
0.389624530 0.402519920 0.391818850
0.410604470 0.385475850 0.605853270
0.572168300 0.445062350 0.767365030
0.424954260 0.555463370 0.516996930
0.593683660 0.612128880 0.857695480
0.610152000 0.596033190 0.643114170
0.442961170 0.574999510 0.732382910
0.554941980 0.427848320 0.981324090
0.387956330 0.404898190 0.891633220
0.412996820 0.721183910 0.109129130
0.563158040 0.777827890 0.269025680
0.426006940 0.888934150 0.017745360
0.613102680 0.944845430 0.348837800
0.617146390 0.916497080 0.136235520
0.454844340 0.926120840 0.232704540
0.552781510 0.754740580 0.482284230
0.380496280 0.757859090 0.392809720
0.398338190 0.724159060 0.605316160
0.578335180 0.777555920 0.766358960
0.434023640 0.890557060 0.523425030
0.597087350 0.942508720 0.856136550
0.610261850 0.928071010 0.642400330
0.446514690 0.900760000 0.734286810
0.558659210 0.766228080 0.980407200
0.391528730 0.733240350 0.895869620
0.738397140 0.055085380 0.104922600
0.912917010 0.111738750 0.266546760
0.759146660 0.222642630 0.016742550
0.924847070 0.278401900 0.358441300
0.945169840 0.265563670 0.144574490
0.777930110 0.234969490 0.230767560
0.889584450 0.093216340 0.481610800
0.722457160 0.088191780 0.388169070
0.734575260 0.058241420 0.603256410
0.910590000 0.113819370 0.765904650
0.767509120 0.225749560 0.520889780
0.922102730 0.278201150 0.861477650
0.940376010 0.273880410 0.649245200
0.776288310 0.238818690 0.734062050
0.890022240 0.096842160 0.980446910
0.723019380 0.072624980 0.892472990
0.740605500 0.388576960 0.108244550
0.906610400 0.445419160 0.268474500
0.759721740 0.555692140 0.017630230
0.929166680 0.612849830 0.357289690
0.945312760 0.595649500 0.144305140
0.777843160 0.574119700 0.232370920
0.889359320 0.429534080 0.482875560
0.723649680 0.405100740 0.393558960
0.739145220 0.389932770 0.608797400
0.901907940 0.441497630 0.770475900
0.759416310 0.556242250 0.517779730
0.932427460 0.608077110 0.854096280
0.942997080 0.582088430 0.640579310
0.777051540 0.573695910 0.732598020
0.888550470 0.429017240 0.983314650
0.722070290 0.403262540 0.893537170
0.738438920 0.723211760 0.105569000
0.906219110 0.778855390 0.265639660
0.771250030 0.888531840 0.017405140
0.924620410 0.944279640 0.356003840
0.942138050 0.931777390 0.140450620
0.778731860 0.906752510 0.230069720
0.887795780 0.763970900 0.480164040
0.720229250 0.740370220 0.390841130
0.739541280 0.723579120 0.606399540
0.904874480 0.776693590 0.767722880
0.758278920 0.890360730 0.515426390
0.926326210 0.944876880 0.856212750
0.949227980 0.927076850 0.642278510
0.778104100 0.908181360 0.729637910
0.890949440 0.753126430 0.982623190
0.725048930 0.739618600 0.891938640
0.282375130 0.916508460 0.159272710
0.307985350 0.856677130 0.170679320
0.293281370 0.970901540 0.195396080
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.060204696 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.060204696 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.060204696 0.000000000 0.000000000 1.000000000
Length of vectors
0.060204696 0.060204696 0.060204696
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 693
number of dos NEDOS = 301 number of ions NIONS = 218
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 592704
max r-space proj IRMAX = 1475 max aug-charges IRDMAX= 4523
dimension x,y,z NGX = 84 NGY = 84 NGZ = 84
dimension x,y,z NGXF= 168 NGYF= 168 NGZF= 168
support grid NGXF= 168 NGYF= 168 NGZF= 168
ions per type = 72 143 1 2
NGX,Y,Z is equivalent to a cutoff of 8.41, 8.41, 8.41 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.81, 16.81, 16.81 a.u.
SYSTEM = replace 1 oxygen to CH2
POSCAR = replace 1 oxygen to CH2
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 27.09 27.09 27.09*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 3 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.630E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 1152.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.36E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 21.02 141.86
Fermi-wavevector in a.u.,A,eV,Ry = 1.033212 1.952487 14.524582 1.067527
Thomas-Fermi vector in A = 2.167447
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 117
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4582.57
direct lattice vectors reciprocal lattice vectors
16.610000000 0.000000000 0.000000000 0.060204696 0.000000000 0.000000000
0.000000000 16.610000000 0.000000000 0.000000000 0.060204696 0.000000000
0.000000000 0.000000000 16.610000000 0.000000000 0.000000000 0.060204696
length of vectors
16.610000000 16.610000000 16.610000000 0.060204696 0.060204696 0.060204696
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.10632714 0.10620257 0.99851060
0.27068272 0.05931979 0.37855207
0.06182389 0.27050294 0.12445274
0.23018827 0.22413051 0.24845956
0.10572888 0.10889870 0.50082324
0.27374844 0.06314636 0.87330815
0.05576487 0.27526626 0.62539543
0.22343466 0.22709757 0.74931635
0.10778708 0.43925147 0.00178054
0.27304519 0.39329006 0.37349915
0.06160665 0.60776432 0.12663986
0.23073623 0.56106166 0.24926164
0.10769610 0.44043658 0.49998041
0.27127318 0.39390074 0.87448916
0.05636634 0.60501964 0.62481256
0.22442675 0.56107875 0.75050544
0.10690453 0.77380064 0.99897763
0.26807231 0.72426155 0.38124576
0.05748826 0.94082509 0.12225987
0.21322743 0.89036360 0.25954645
0.10396647 0.76978662 0.50381300
0.27489956 0.72720094 0.87569194
0.06702977 0.93948764 0.62823956
0.23156566 0.89485378 0.75176628
0.43783624 0.10877727 0.99745343
0.60904167 0.06189298 0.37197476
0.39520001 0.27519510 0.12514822
0.55997325 0.22782547 0.24985687
0.43962417 0.09788887 0.50313092
0.60698916 0.05824863 0.87492383
0.39101714 0.26937129 0.62231144
0.55855673 0.22463545 0.74846624
0.43903415 0.43992106 0.99870948
0.60787649 0.39350718 0.37403025
0.39535065 0.60546180 0.12408921
0.56086398 0.55905590 0.24855108
0.44016886 0.43851964 0.49856726
0.60511409 0.39317868 0.87456940
0.39096326 0.60712344 0.62454075
0.55958311 0.56160801 0.75013414
0.44212366 0.77276734 0.00105260
0.60342110 0.72611371 0.37400002
0.39495426 0.94265923 0.12522215
0.56658515 0.89486057 0.24614348
0.43726430 0.77563069 0.50054015
0.60891651 0.72808762 0.87423497
0.39754763 0.93839271 0.62945532
0.56235257 0.89228330 0.74995098
0.77329716 0.10688040 0.99879692
0.94121129 0.05906555 0.37497808
0.72707274 0.27229501 0.12463144
0.89475442 0.22735759 0.25019046
0.77392403 0.11034474 0.49820098
0.94070221 0.06096828 0.87360964
0.72752025 0.27365665 0.62647478
0.89221030 0.22981250 0.75279737
0.77272540 0.43953500 0.00074375
0.93961669 0.39445676 0.37583800
0.72679847 0.60713761 0.12458490
0.89437023 0.56165276 0.25068964
0.77308046 0.44040896 0.50088132
0.93815672 0.39312665 0.87769938
0.72635031 0.60736031 0.62493073
0.89283215 0.55698280 0.74933040
0.77622357 0.77192578 0.99914003
0.93934177 0.72952249 0.37394186
0.73092907 0.93821335 0.12199532
0.89308585 0.89483687 0.24791936
0.77169835 0.77441016 0.49821369
0.94141277 0.72438178 0.87404632
0.72595914 0.94144282 0.62248896
0.89466783 0.89396611 0.74877425
0.07402711 0.05602945 0.10603501
0.25841336 0.11020754 0.26645278
0.08994954 0.22152959 0.01518733
0.25647406 0.27759105 0.35698257
0.27929705 0.26189940 0.14215368
0.11289048 0.22563908 0.22782567
0.22193460 0.11527468 0.47603494
0.05750710 0.06370461 0.39725748
0.08402384 0.05581764 0.61070453
0.23623211 0.11126828 0.76699285
0.07500391 0.22160365 0.51588161
0.25549512 0.27786139 0.85746453
0.27421727 0.26463354 0.64342108
0.10688437 0.23504810 0.73001800
0.22256658 0.09505365 0.98094635
0.05664877 0.06986903 0.89249685
0.08072460 0.38638011 0.11033126
0.24002687 0.44456961 0.26627928
0.09456430 0.55569317 0.01972118
0.27534539 0.60928288 0.35320237
0.27934192 0.59450581 0.14174120
0.11423236 0.57761388 0.23505432
0.22365624 0.42957509 0.48024388
0.05595642 0.40518023 0.39358156
0.07777624 0.38980567 0.60815306
0.23622382 0.44479538 0.76801305
0.09585145 0.55652238 0.51879776
0.25750630 0.61154096 0.85824793
0.27518473 0.59340516 0.64302460
0.10843445 0.57654901 0.73322703
0.22317610 0.42978737 0.98114350
0.05529740 0.40330478 0.89505410
0.07418862 0.72366763 0.10691136
0.21543165 0.77388332 0.28393302
0.08991005 0.88919400 0.01519213
0.23159786 0.94782034 0.36769949
0.10070295 0.90361159 0.22919329
0.21562449 0.73587339 0.49154025
0.05444185 0.74740152 0.39278445
0.05573646 0.72132510 0.60462677
0.24597666 0.77890576 0.76791439
0.10861962 0.88677383 0.52505292
0.26847533 0.94619566 0.85679742
0.28119067 0.92989591 0.64530608
0.11540955 0.90726562 0.73589608
0.22379820 0.76564858 0.98105881
0.05730623 0.73795901 0.89206924
0.38990954 0.05851670 0.09868502
0.56691807 0.11132534 0.26804052
0.43533270 0.22502997 0.01990449
0.59586400 0.27744255 0.35651235
0.61099058 0.26027930 0.14245316
0.44503193 0.24541448 0.23327351
0.55690840 0.09005510 0.48123833
0.38610822 0.04592277 0.40579134
0.41681319 0.05211655 0.61392707
0.57331843 0.10878330 0.76734655
0.41615629 0.21389375 0.51365974
0.58906211 0.27684912 0.85679064
0.61085925 0.25943282 0.64162183
0.44159215 0.23094651 0.72795397
0.55342967 0.08639274 0.98341483
0.38784512 0.08581689 0.88816919
0.40452983 0.39072805 0.10587982
0.57648364 0.44357698 0.26596473
0.42669733 0.55562815 0.01610119
0.59348116 0.61000125 0.35535140
0.61084824 0.59492362 0.14235512
0.44482073 0.56749202 0.22995399
0.55650928 0.42959350 0.47986349
0.38962453 0.40251992 0.39181885
0.41060447 0.38547585 0.60585327
0.57216830 0.44506235 0.76736503
0.42495426 0.55546337 0.51699693
0.59368366 0.61212888 0.85769548
0.61015200 0.59603319 0.64311417
0.44296117 0.57499951 0.73238291
0.55494198 0.42784832 0.98132409
0.38795633 0.40489819 0.89163322
0.41299682 0.72118391 0.10912913
0.56315804 0.77782789 0.26902568
0.42600694 0.88893415 0.01774536
0.61310268 0.94484543 0.34883780
0.61714639 0.91649708 0.13623552
0.45484434 0.92612084 0.23270454
0.55278151 0.75474058 0.48228423
0.38049628 0.75785909 0.39280972
0.39833819 0.72415906 0.60531616
0.57833518 0.77755592 0.76635896
0.43402364 0.89055706 0.52342503
0.59708735 0.94250872 0.85613655
0.61026185 0.92807101 0.64240033
0.44651469 0.90076000 0.73428681
0.55865921 0.76622808 0.98040720
0.39152873 0.73324035 0.89586962
0.73839714 0.05508538 0.10492260
0.91291701 0.11173875 0.26654676
0.75914666 0.22264263 0.01674255
0.92484707 0.27840190 0.35844130
0.94516984 0.26556367 0.14457449
0.77793011 0.23496949 0.23076756
0.88958445 0.09321634 0.48161080
0.72245716 0.08819178 0.38816907
0.73457526 0.05824142 0.60325641
0.91059000 0.11381937 0.76590465
0.76750912 0.22574956 0.52088978
0.92210273 0.27820115 0.86147765
0.94037601 0.27388041 0.64924520
0.77628831 0.23881869 0.73406205
0.89002224 0.09684216 0.98044691
0.72301938 0.07262498 0.89247299
0.74060550 0.38857696 0.10824455
0.90661040 0.44541916 0.26847450
0.75972174 0.55569214 0.01763023
0.92916668 0.61284983 0.35728969
0.94531276 0.59564950 0.14430514
0.77784316 0.57411970 0.23237092
0.88935932 0.42953408 0.48287556
0.72364968 0.40510074 0.39355896
0.73914522 0.38993277 0.60879740
0.90190794 0.44149763 0.77047590
0.75941631 0.55624225 0.51777973
0.93242746 0.60807711 0.85409628
0.94299708 0.58208843 0.64057931
0.77705154 0.57369591 0.73259802
0.88855047 0.42901724 0.98331465
0.72207029 0.40326254 0.89353717
0.73843892 0.72321176 0.10556900
0.90621911 0.77885539 0.26563966
0.77125003 0.88853184 0.01740514
0.92462041 0.94427964 0.35600384
0.94213805 0.93177739 0.14045062
0.77873186 0.90675251 0.23006972
0.88779578 0.76397090 0.48016404
0.72022925 0.74037022 0.39084113
0.73954128 0.72357912 0.60639954
0.90487448 0.77669359 0.76772288
0.75827892 0.89036073 0.51542639
0.92632621 0.94487688 0.85621275
0.94922798 0.92707685 0.64227851
0.77810410 0.90818136 0.72963791
0.89094944 0.75312643 0.98262319
0.72504893 0.73961860 0.89193864
0.28237513 0.91650846 0.15927271
0.30798535 0.85667713 0.17067932
0.29328137 0.97090154 0.19539608
position of ions in cartesian coordinates (Angst):
1.76609380 1.76402469 16.58526107
4.49603998 0.98530171 6.28774988
1.02689481 4.49305383 2.06716001
3.82342716 3.72280777 4.12691329
1.75615670 1.80880741 8.31867402
4.54696159 1.04886104 14.50564837
0.92625449 4.57217258 10.38781809
3.71124970 3.77209064 12.44614457
1.79034340 7.29596692 0.02957477
4.53528061 6.53254790 6.20382088
1.02328646 10.09496536 2.10348807
3.83252878 9.31923417 4.14023584
1.78883222 7.31565159 8.30467461
4.50584752 6.54269129 14.52526495
0.93624491 10.04937622 10.37813662
3.72772832 9.31951804 12.46589536
1.77568424 12.85282863 16.59301843
4.45268107 12.02998435 6.33249207
0.95488000 15.62710474 2.03073644
3.54170761 14.78893940 4.31106653
1.72688307 12.78615576 8.36833393
4.56608169 12.07880761 14.54524312
1.11336448 15.60488970 10.43505909
3.84630561 14.86352129 12.48683791
7.27245995 1.80679045 16.56770147
10.11618214 1.02804240 6.17850076
6.56427217 4.57099061 2.07871193
9.30115568 3.78418106 4.15012261
7.30215746 1.62593413 8.35700458
10.08208995 0.96750974 14.53248482
6.49479470 4.47425713 10.33659302
9.27762729 3.73119482 12.43202425
7.29235723 7.30708881 16.58856446
10.09682850 6.53615426 6.21264245
6.56677430 10.05672050 2.06112178
9.31595071 9.28591850 4.12843344
7.31120476 7.28381122 8.28120219
10.05094503 6.53069787 14.52659773
6.49389975 10.08432034 10.37362186
9.29467546 9.32830905 12.45972807
7.34367399 12.83566552 0.01748369
10.02282447 12.06074872 6.21214033
6.56019026 15.65756981 2.07993991
9.41097934 14.86363407 4.08844320
7.26296002 12.88322576 8.31397189
10.11410323 12.09353537 14.52104285
6.60326613 15.58670291 10.45525287
9.34067619 14.82082561 12.45668578
12.84446583 1.77528344 16.59001684
15.63351953 0.98107879 6.22838591
12.07667821 4.52282012 2.07012822
14.86187092 3.77640957 4.15566354
12.85487814 1.83282613 8.27511828
15.62506371 1.01268313 14.51065612
12.08411135 4.54543696 10.40574610
14.81961308 3.81718563 12.50396432
12.83496889 7.30067635 0.01235369
15.60703322 6.55192678 6.24266918
12.07212259 10.08455570 2.06935519
14.85548952 9.32905234 4.16395492
12.84086644 7.31519283 8.31963873
15.58278312 6.52983366 14.57858670
12.06467865 10.08825475 10.38009943
14.82994201 9.25148431 12.44637794
12.89307350 12.82168721 16.59571590
15.60246680 12.11736856 6.21117429
12.14073185 15.58372374 2.02634227
14.83415597 14.86324041 4.11794057
12.81790959 12.86295276 8.27532939
15.63686611 12.03198137 14.51790938
12.05818132 15.63736524 10.33954163
14.86043266 14.84877709 12.43714029
1.22959030 0.93064916 1.76124152
4.29224591 1.83054724 4.42578068
1.49406186 3.67960649 0.25226155
4.26003414 4.61078734 5.92948049
4.63912400 4.35014903 2.36117262
1.87511087 3.74786512 3.78418438
3.68633371 1.91471243 7.90694035
0.95519293 1.05813357 6.59844674
1.39563598 0.92713100 10.14380224
3.92381535 1.84816613 12.73975124
1.24581495 3.68083663 8.56879354
4.24377394 4.61527769 14.24248584
4.55474885 4.39556310 10.68722414
1.77534939 3.90414894 12.12559898
3.69683089 1.57884113 16.29351887
0.94093607 1.16052459 14.82437268
1.34083561 6.41777363 1.83260223
3.98684631 7.38430122 4.42289884
1.57071302 9.23006355 0.32756880
4.57348693 10.12018864 5.86669137
4.63986929 9.87474150 2.35432133
1.89739950 9.59416655 3.90425226
3.71493015 7.13524224 7.97685085
0.92943614 6.73004362 6.53738971
1.29186335 6.47467218 10.10142233
3.92367765 7.38805126 12.75669676
1.59209258 9.24383673 8.61723079
4.27717964 10.15769535 14.25549812
4.57081837 9.85645971 10.68063861
1.80109621 9.57647906 12.17890097
3.70695502 7.13876822 16.29679354
0.91848981 6.69889240 14.86684860
1.23227298 12.02011933 1.77579769
3.57831971 12.85420195 4.71612746
1.49340593 14.76951234 0.25234128
3.84684045 15.74329585 6.10748853
1.67267600 15.00898851 3.80690055
3.58152278 12.22285701 8.16448355
0.90427913 12.41433925 6.52414971
0.92578260 11.98120991 10.04285065
4.08567232 12.93762467 12.75505802
1.80417189 14.72931332 8.72112900
4.45937523 15.71630991 14.23140515
4.67057703 15.44557107 10.71853399
1.91695263 15.06968195 12.22323389
3.71728810 12.71742291 16.29538683
0.95185648 12.25749916 14.81727008
6.47639746 0.97196239 1.63915818
9.41650914 1.84911390 4.45215304
7.23087615 3.73774780 0.33061358
9.89730104 4.60832076 5.92167013
10.14855353 4.32323917 2.36614699
7.39198036 4.07633451 3.87467300
9.25024852 1.49581521 7.99336866
6.41325753 0.76277721 6.74019416
6.92326709 0.86565590 10.19732863
9.52281912 1.80689061 12.74562620
6.91235598 3.55277519 8.53188828
9.78432165 4.59846388 14.23129253
10.14637214 4.30917914 10.65733860
7.33484561 3.83602153 12.09131544
9.19246682 1.43498341 16.33452033
6.44210744 1.42541854 14.75249025
6.71924048 6.48999291 1.75866381
9.57539326 7.36781364 4.41767417
7.08744265 9.22898357 0.26744077
9.85772207 10.13212076 5.90238675
10.14618927 9.88168133 2.36451854
7.38847233 9.42604245 3.81953577
9.24361914 7.13554804 7.97053257
6.47166344 6.68585587 6.50811110
6.82014025 6.40275387 10.06322281
9.50371546 7.39248563 12.74593315
7.05849026 9.22624658 8.58731901
9.86108559 10.16746070 14.24632192
10.13462472 9.90011129 10.68212636
7.35758503 9.55074186 12.16488014
9.21758629 7.10656060 16.29979313
6.44395464 6.72535894 14.81002778
6.85987718 11.97886475 1.81263485
9.35405504 12.91972125 4.46851654
7.07597527 14.76519623 0.29475043
10.18363551 15.69388259 5.79419586
10.25080154 15.22301650 2.26287199
7.55496449 15.38286715 3.86522241
9.18170088 12.53624103 8.01074106
6.32004321 12.58803948 6.52456945
6.61639734 12.02828199 10.05430142
9.60614734 12.91520383 12.72922233
7.20913266 14.79215277 8.69408975
9.91762088 15.65506984 14.22042810
10.13644933 15.41525948 10.67026948
7.41660900 14.96162360 12.19650391
9.27932948 12.72704841 16.28456359
6.50329221 12.17912221 14.88039439
12.26477650 0.91496816 1.74276439
15.16355154 1.85598064 4.42734168
12.60942602 3.69809408 0.27809376
15.36170983 4.62425556 5.95370999
15.69927104 4.41101256 2.40138228
12.92141913 3.90284323 3.83304917
14.77599771 1.54832341 7.99955539
12.00001343 1.46486547 6.44748825
12.20129507 0.96738999 10.02008897
15.12489990 1.89053974 12.72167624
12.74832648 3.74970019 8.65197925
15.31612635 4.62092110 14.30914377
15.61964553 4.54915361 10.78396277
12.89414883 3.96677844 12.19277065
14.78326941 1.60854828 16.28522318
12.00935190 1.20630092 14.82397636
12.30145736 6.45426331 1.79794198
15.05879874 7.39841225 4.45936145
12.61897810 9.23004645 0.29283812
15.43345855 10.17943568 5.93458175
15.70164494 9.89373820 2.39690838
12.91997489 9.53612822 3.85968098
14.77225831 7.13456107 8.02056305
12.01982118 6.72872329 6.53701433
12.27720210 6.47678331 10.11212481
14.98069088 7.33327563 12.79760470
12.61390491 9.23918377 8.60032132
15.48762011 10.10016080 14.18653921
15.66318150 9.66848882 10.64002234
12.90682608 9.52908907 12.16845311
14.75882331 7.12597636 16.33285634
11.99358752 6.69819079 14.84165239
12.26547046 12.01254733 1.75350109
15.05229942 12.93678803 4.41227475
12.81046300 14.75851386 0.28909938
15.35794501 15.68448482 5.91322378
15.64891301 15.47682245 2.33288480
12.93473619 15.06115919 3.82145805
14.74628791 12.68955665 7.97552470
11.96300784 12.29754935 6.49187117
12.28378066 12.01864918 10.07229636
15.02996511 12.90088053 12.75187704
12.59501286 14.78889173 8.56123234
15.38627835 15.69440498 14.22169378
15.76667675 15.39874648 10.66824605
12.92430910 15.08489239 12.11928569
14.79867020 12.50943000 16.32137119
12.04306273 12.28506495 14.81510081
4.69025091 15.22320552 2.64551971
5.11563666 14.22940713 2.83498351
4.87140356 16.12667458 3.24552889
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 83119
maximum and minimum number of plane-waves per node : 83119 83119
maximum number of plane-waves: 83119
maximum index in each direction:
IXMAX= 27 IYMAX= 27 IZMAX= 27
IXMIN= -27 IYMIN= -27 IZMIN= -27
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 112 to avoid them
WARNING: aliasing errors must be expected set NGY to 112 to avoid them
WARNING: aliasing errors must be expected set NGZ to 112 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 563420. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 24402. kBytes
fftplans : 56030. kBytes
grid : 138673. kBytes
one-center: 669. kBytes
wavefun : 313646. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 55 NGY = 55 NGZ = 55
(NGX =168 NGY =168 NGZ =168)
gives a total of 166375 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1152.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1407
Maximum index for augmentation-charges 1432 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1422
total energy-change (2. order) : 0.7058374E+04 (-0.4658250E+05)
number of electron 1152.0000000 magnetization
augmentation part 1152.0000000 magnetization
Free energy of the ion-electron system (eV)
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alpha Z PSCENC = 991.24412893
Ewald energy TEWEN = -39804.75858903
-Hartree energ DENC = -25697.30073110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3172.63047052
PAW double counting = 56014.27886884 -55005.35964405
entropy T*S EENTRO = 0.00173134
eigenvalues EBANDS = -2018.81713714
atomic energy EATOM = 69406.45525073
Solvation Ediel_sol = 0.00000000
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free energy TOTEN = 7058.37434904 eV
energy without entropy = 7058.37261770 energy(sigma->0) = 7058.37377193
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----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1764
total energy-change (2. order) :-0.7694275E+04 (-0.7498924E+04)
number of electron 1152.0000000 magnetization
augmentation part 1152.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 991.24412893
Ewald energy TEWEN = -39804.75858903
-Hartree energ DENC = -25697.30073110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3172.63047052
PAW double counting = 56014.27886884 -55005.35964405
entropy T*S EENTRO = 0.03479366
eigenvalues EBANDS = -9713.12560514
atomic energy EATOM = 69406.45525073
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -635.90105664 eV
energy without entropy = -635.93585029 energy(sigma->0) = -635.91265452
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----------------------------------------- Iteration 1( 3) ---------------------------------------